[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide

C23H27N3O4S — CID 136648087

IUPAC[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
SMILESCC(C)(C)c1cc(CCc2ccc(CS(N)(=O)=O)cc2)c(O)c(-c2ncc[nH]c2=O)c1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)18-12-17(21(27)19(13-18)20-22(28)26-11-10-25-20)9-8-15-4-6-16(7-5-15)14-31(24,29)30/h4-7,10-13,27H,8-9,14H2,1-3H3,(H,26,28)(H2,24,29,30)
InChIKeyCCOMKZDSBJKTAZ-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.01
Rot. Bonds6

About [4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide

[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide (PubChem CID 136648087) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is [4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
PubChem CID136648087
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
SMILESCC(C)(C)c1cc(CCc2ccc(CS(N)(=O)=O)cc2)c(O)c(-c2ncc[nH]c2=O)c1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)18-12-17(21(27)19(13-18)20-22(28)26-11-10-25-20)9-8-15-4-6-16(7-5-15)14-31(24,29)30/h4-7,10-13,27H,8-9,14H2,1-3H3,(H,26,28)(H2,24,29,30)
InChIKeyCCOMKZDSBJKTAZ-UHFFFAOYSA-N
XLogP3.01
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-[3-tert-butyl-4-fluoro-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
CID 90700066
[4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 91444223
[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
CID 90969300
[4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide
CID 91314402
[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 91342008
N-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
CID 135858184
N-[4-[(E)-2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 135858185
[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 136653772
N-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 136659414
3-(5-tert-butyl-3-ethenyl-2-hydroxyphenyl)-1H-pyrazin-2-one
CID 141266848

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of [4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide (CID 136648087) is [4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide is CC(C)(C)c1cc(CCc2ccc(CS(N)(=O)=O)cc2)c(O)c(-c2ncc[nH]c2=O)c1.
What is the InChIKey of [4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
The InChIKey is CCOMKZDSBJKTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-23(2,3)18-12-17(21(27)19(13-18)20-22(28)26-11-10-25-20)9-8-15-4-6-16(7-5-15)14-31(24,29)30/h4-7,10-13,27H,8-9,14H2,1-3H3,(H,26,28)(H2,24,29,30).
What are the key properties of [4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide has a molecular weight of 441.55 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 136648087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).